SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8](=[O:9])[C:10]1([H:75])[C:11]([H:76])([H:77])[C:12]([H:78])([H:79])[C:13]([H:80])([H:81])[C:14]([H:82])([H:83])[C:15]([H:84])([H:85])[C:16]1([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:92])([H:93])([H:94])[H:95]>>[H]O[C@]1(C([H])([H])O[C:8](=[O:9])[C:10]2([H:75])[C:11]([H:76])([H:77])[C:12]([H:78])([H:79])[C:13]([H:80])([H:81])[C:14]([H:82])([H:83])[C:15]([H:84])([H:85])[C:16]2([H:86])[H:87])[C@@]([H])(N([H])C2:C([H]):C([H]):C([H]):C(C(=O)C([H])([H])[H]):C:2[H])[C@]([H])(N([H])[H])[C@@](N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])[H].[H][S:7][C:6]([C:5]([N:4]([C:2]([C:1]([H:93])([H:94])[H:95])=[O:3])[H:92])([H:90])[H:91])([H:88])[H:89]
Derived Operators
EVODEX.1-F335 - Elemental Balance
| O | 5 |
| C | 19 |
| N | 4 |
| H | 30 |
EVODEX.1-M344 - Mass Difference
394.2218
EVODEX.1-E1122 - Reaction Operator E
[#6:30]-[#6:31](=[#8:32])-[#16:33]-[#6:34]>>[#6](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#7](-[#6@@]2(-[H])-[#6@@](-[#7](-[H])-[H])(-[H])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[H])-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[#6@@]-2(-[#8]-[H])-[#6](-[#8]-[#6:31](-[#6:30])=[#8:32])(-[H])-[H])-[H]):[#6]:1-[H])(-[H])(-[H])-[H].[#16:33](-[#6:34])-[H]
EVODEX.1-C306 - Reaction Operator C
[#6:31]-[#16:33]>>[H]-[#8]-[#6@]1(-[#6](-[H])(-[H])-[#8]-[#6:31])-[#6@@](-[H])(-[#7](-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#6](-[H])(-[H])-[H]):[#6]:2-[H])-[#6@](-[H])(-[#7](-[H])-[H])-[#6@@](-[#7](-[H])-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:33]
EVODEX.1-N352 - Reaction Operator N
[#6:30]-[#6:31](=[#8:32])-[#16:33]-[#6:34]>>[H]-[#8]-[#6@]1(-[#6](-[H])(-[H])-[#8]-[#6:31](-[#6:30])=[#8:32])-[#6@@](-[H])(-[#7](-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#6](-[H])(-[H])-[H]):[#6]:2-[H])-[#6@](-[H])(-[#7](-[H])-[H])-[#6@@](-[#7](-[H])-[#6](=[#8])-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:33]-[#6:34]
EVODEX.1-Em6 - Reaction Operator Em
[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]
EVODEX.1-Nm7 - Reaction Operator Nm
[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]
Source Full Reactions
EVODEX.1-R2161
[H][O:43][C:42]([C@@:40]1([O:41][H:66])[C@:26]([N:25]([C:24]2:[C:23]([H:47]):[C:22]([H:46]):[C:21]([H:45]):[C:20]([C:18]([C:17]([H:72])([H:73])[H:74])=[O:19]):[C:44]:2[H:71])[H:70])([H:48])[C@@:27]([N:28]([H:49])[H:50])([H:51])[C@:29]([C:30]([H:52])([H:53])[H:54])([N:31]([C:32](=[O:33])[N:34]([C:35]([H:55])([H:56])[H:57])[C:36]([H:58])([H:59])[H:60])[H:61])[C@@:37]1([C:38]([H:62])([H:63])[H:64])[O:39][H:65])([H:68])[H:69].[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([S:7][C:8](=[O:9])[C:10]1([H:75])[C:11]([H:76])([H:77])[C:12]([H:78])([H:79])[C:13]([H:80])([H:81])[C:14]([H:82])([H:83])[C:15]([H:84])([H:85])[C:16]1([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])[H:92])([H:93])([H:94])[H:95]>>[C:8](=[O:9])([C:10]1([H:75])[C:11]([H:76])([H:77])[C:12]([H:78])([H:79])[C:13]([H:80])([H:81])[C:14]([H:82])([H:83])[C:15]([H:84])([H:85])[C:16]1([H:86])[H:87])[O:43][C:42]([C@@:40]1([O:41][H:66])[C@:26]([N:25]([C:24]2:[C:23]([H:47]):[C:22]([H:46]):[C:21]([H:45]):[C:20]([C:18]([C:17]([H:72])([H:73])[H:74])=[O:19]):[C:44]:2[H:71])[H:70])([H:48])[C@@:27]([N:28]([H:49])[H:50])([H:51])[C@:29]([C:30]([H:52])([H:53])[H:54])([N:31]([C:32](=[O:33])[N:34]([C:35]([H:55])([H:56])[H:57])[C:36]([H:58])([H:59])[H:60])[H:61])[C@@:37]1([C:38]([H:62])([H:63])[H:64])[O:39][H:65])([H:68])[H:69].[H][S:7][C:6]([C:5]([N:4]([C:2]([C:1]([H:93])([H:94])[H:95])=[O:3])[H:92])([H:90])[H:91])([H:88])[H:89]